1. Geometry and electronic properties of alkali metal (rubidium) doped boron clusters.
- Author
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Gao, Jia Hui, Yuan, Yu Quan, Li, Yuan Yuan, Zhang, Xin Cheng, Wang, Ying Ying, Liu, Ting, and Yang, Jing
- Subjects
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RUBIDIUM , *ALKALI metals , *ORBITAL hybridization , *POTENTIAL energy surfaces , *CHEMICAL bonds , *CHARGE transfer , *ELECTRONIC structure , *BORON - Abstract
Alkali metal‐doped boron clusters have captured much attention because of their novel electronic properties and structural evolution. In the study of RbBn0/− (n = 2–12) clusters, the minimum global search of the potential energy surface and structure optimization at the level of PBE1PBE by using the CALYPSO method and Gaussian package coupled with DFT calculation; the geometrical structures and electronic properties are systematically investigated. At n = 8, the ground‐state structures are composed of an Rb atom above B atoms, forming a structurally stable pagoda cone. By stability analysis and charge transfer calculation, the RbB8− cluster shows more stability. It found that s‐p hybridization between Rb atom and B atoms as well as s‐p hybridization between B atoms is one of the reasons for the outstanding stability exhibited in the RbB80/− clusters by using DOS and HOMO–LUMO orbital contour maps. The chemical bonding of the RbB80/− groups was analyzed by using the AdNDP method, and B atoms with larger numbers readily form multi‐center chemical bonds with the Rb atom. From the results of the bonding analysis, the interaction between the Rb atom and B atoms strengthens the stability of the RbB80/− clusters. It is hoped that this work provides a direction for experimental manipulation. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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